Drastic changes in the electronic and magnetic structures of hydrogenated U2Ti intermetallic from first principles
Language
en
Article de revue
This item was published in
Journal of Magnetism and Magnetic Materials. 2014, vol. 358-359, p. 70-75
Elsevier
English Abstract
Based on DFT calculations, hydrogen insertion in U2Ti intermetallic with AlB2-type structure leading to U2TiH3 with sites identified from energy discrimination between different hypotheses is found to decrease the cohesive ...Read more >
Based on DFT calculations, hydrogen insertion in U2Ti intermetallic with AlB2-type structure leading to U2TiH3 with sites identified from energy discrimination between different hypotheses is found to decrease the cohesive energy through weakening of the Ti-U bonds, to expand the lattice along c hexagonal axis due to strong U-U in-plane bonding and to induce iono-covalent character with H−0.65. The anisotropic volume expansion involves a strong localization of out-of-plane uranium fz3-3zr2 orbitals leading to developing a magnetic moment on uranium in a predicted ferromagnetic ground state, opposite to non-magnetic intermetallic.Read less <
Origin
Hal imported